N-[(3-bromo-4-methylphenyl)-cycloheptylmethyl]propan-1-amine

C18H28BrN — CID 105027860

IUPACN-[(3-bromo-4-methylphenyl)-cycloheptylmethyl]propan-1-amine
SMILESCCCNC(c1ccc(C)c(Br)c1)C1CCCCCC1
InChIInChI=1S/C18H28BrN/c1-3-12-20-18(15-8-6-4-5-7-9-15)16-11-10-14(2)17(19)13-16/h10-11,13,15,18,20H,3-9,12H2,1-2H3
InChIKeyNGDUNJRCHFDDJU-UHFFFAOYSA-N
MW338.33 g/mol
LogP5.77
Rot. Bonds5

About N-[(3-bromo-4-methylphenyl)-cycloheptylmethyl]propan-1-amine

N-[(3-bromo-4-methylphenyl)-cycloheptylmethyl]propan-1-amine (PubChem CID 105027860) has the molecular formula C18H28BrN and a molecular weight of 338.33 g/mol. Its IUPAC name is N-[(3-bromo-4-methylphenyl)-cycloheptylmethyl]propan-1-amine.

Molecular Properties

Compound NameN-[(3-bromo-4-methylphenyl)-cycloheptylmethyl]propan-1-amine
PubChem CID105027860
Molecular FormulaC18H28BrN
Molecular Weight338.33 g/mol
Exact Mass337.14
IUPAC NameN-[(3-bromo-4-methylphenyl)-cycloheptylmethyl]propan-1-amine
SMILESCCCNC(c1ccc(C)c(Br)c1)C1CCCCCC1
InChIInChI=1S/C18H28BrN/c1-3-12-20-18(15-8-6-4-5-7-9-15)16-11-10-14(2)17(19)13-16/h10-11,13,15,18,20H,3-9,12H2,1-2H3
InChIKeyNGDUNJRCHFDDJU-UHFFFAOYSA-N
XLogP5.77
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.33
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

N-[(4-bromo-3-methylphenyl)-cycloheptylmethyl]propan-1-amine
CID 105027651
N-[(3-bromo-4-methylphenyl)-(oxan-4-yl)methyl]propan-1-amine
CID 115856010
N-[(3-bromo-4-methylphenyl)-(3,5-dimethylcyclohexyl)methyl]propan-1-amine
CID 104989016
N-[(4-bromo-3-methylphenyl)-(4-methylcyclohexyl)methyl]propan-1-amine
CID 104987951
N-[1-(3-bromo-4-methylphenyl)-2-cyclopentylethyl]propan-1-amine
CID 115847441
N-[(3-bromo-4-propoxyphenyl)-cyclobutylmethyl]propan-1-amine
CID 104658099
N-[(3-bromo-5-methylphenyl)-cyclohexylmethyl]propan-1-amine
CID 114981193
N-[(2-bromo-4-methylphenyl)-cycloheptylmethyl]propan-1-amine
CID 105027676
N-[cyclohexyl-(4-ethylphenyl)methyl]propan-1-amine
CID 43496590
N-[cycloheptyl-(3,4-dimethylphenyl)methyl]ethanamine
CID 63507724
N-[cyclopentyl(naphthalen-2-yl)methyl]propan-1-amine
CID 63416906
N-[(3-bromo-4-fluorophenyl)-cyclohexylmethyl]ethanamine
CID 79747514

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-4-methylphenyl)-cycloheptylmethyl]propan-1-amine?
The IUPAC name of N-[(3-bromo-4-methylphenyl)-cycloheptylmethyl]propan-1-amine (CID 105027860) is N-[(3-bromo-4-methylphenyl)-cycloheptylmethyl]propan-1-amine.
What is the SMILES notation for N-[(3-bromo-4-methylphenyl)-cycloheptylmethyl]propan-1-amine?
The canonical SMILES for N-[(3-bromo-4-methylphenyl)-cycloheptylmethyl]propan-1-amine is CCCNC(c1ccc(C)c(Br)c1)C1CCCCCC1.
What is the InChIKey of N-[(3-bromo-4-methylphenyl)-cycloheptylmethyl]propan-1-amine?
The InChIKey is NGDUNJRCHFDDJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28BrN/c1-3-12-20-18(15-8-6-4-5-7-9-15)16-11-10-14(2)17(19)13-16/h10-11,13,15,18,20H,3-9,12H2,1-2H3.
What are the key properties of N-[(3-bromo-4-methylphenyl)-cycloheptylmethyl]propan-1-amine?
N-[(3-bromo-4-methylphenyl)-cycloheptylmethyl]propan-1-amine has a molecular weight of 338.33 g/mol, XLogP of 5.77, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromo-4-methylphenyl)-cycloheptylmethyl]propan-1-amine is sourced from PubChem (CID 105027860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).